Retention prediction of low molecular weight anions in ion chromatography based on quantitative structure-retention relationships applied to the linear solvent strength model

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• 作者：Soo Hyun Park^a ; Paul R. Haddad^a ; ^{Paul.Haddad@utas.edu.au} ; Mohammad Talebi^a ; Eva Tyteca^a ; Ruth I.J. Amos^a ; Roman Szucs^b ; John W. Dolan^c ; Christopher A. Pohl^d
• 关键词：Quantitative structure-retention relationships ; Ion chromatography ; Linear solvent strength model ; Evolutionary algorithm ; Multiple linear regression
• 刊名：Journal of Chromatography A
• 出版年：2017
• 出版时间：24 February 2017
• 年：2017
• 卷：1486
• 期：Complete
• 页码：68-75
• 全文大小：948 K
• 卷排序：1486

文摘

QSRR models for a and b values in linear solvent strength model in ion chromatography are generated. Databases of a and b values of small anions on AS20, AS19, and AS11HC columns were used. Multiple linear regression was used to correlate a and b values to descriptors selected by evolutionary algorithm. Predicted a and b values enable the prediction of the retention times of unknown small anions.